3-[[(12E,14Z,22Z)-17-[(E)-10-(diaminomethylideneamino)-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]-3-oxopropanoic acid

Details

• Internal ID: f34a2096-4980-483d-aa4c-397f05530333
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-[[(12E,14Z,22Z)-17-[(E)-10-(diaminomethylideneamino)-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]-3-oxopropanoic acid
• InChI: InChI=1S/C61H107N3O20/c1-33(16-12-10-11-15-23-64-60(62)63)24-37(5)57-36(4)17-13-14-18-46(67)38(6)49(70)27-43(66)25-42(65)26-44(82-55(77)31-54(75)76)28-45-29-52(73)58(79)61(81,84-45)32-53(74)34(2)19-21-47(68)39(7)50(71)30-51(72)40(8)48(69)22-20-35(3)56(78)41(9)59(80)83-57/h13-14,16-18,20,34,36-53,56-58,65-74,78-79,81H,10-12,15,19,21-32H2,1-9H3,(H,75,76)(H4,62,63,64)/b17-13-,18-14+,33-16+,35-20-
• InChI Key: PQURQOOZPVJPIM-NSWJVJODSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₇N₃O₂₀
• Molecular Weight: 1202.50 g/mol
• Exact Mass: 1201.74479281 g/mol
• Topological Polar Surface Area (TPSA): 427.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 20
• H-Bond Donor: 16
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6840	68.40%
Caco-2	-	0.8608	86.08%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6251	62.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8103	81.03%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9624	96.24%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.8487	84.87%
CYP3A4 substrate	+	0.7459	74.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8804	88.04%
CYP3A4 inhibition	-	0.9437	94.37%
CYP2C9 inhibition	-	0.8306	83.06%
CYP2C19 inhibition	-	0.8073	80.73%
CYP2D6 inhibition	-	0.8958	89.58%
CYP1A2 inhibition	-	0.7886	78.86%
CYP2C8 inhibition	+	0.8139	81.39%
CYP inhibitory promiscuity	-	0.9889	98.89%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5820	58.20%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.8980	89.80%
Skin irritation	-	0.7230	72.30%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7791	77.91%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8120	81.20%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.6400	64.00%
Acute Oral Toxicity (c)	III	0.5768	57.68%
Estrogen receptor binding	+	0.7764	77.64%
Androgen receptor binding	+	0.6968	69.68%
Thyroid receptor binding	+	0.6583	65.83%
Glucocorticoid receptor binding	+	0.7840	78.40%
Aromatase binding	+	0.5744	57.44%
PPAR gamma	+	0.8255	82.55%
Honey bee toxicity	-	0.6166	61.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8286	82.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.76%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.29%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.90%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.86%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.16%	96.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.67%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.15%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	90.13%	98.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.08%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.19%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.51%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.21%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.80%	96.77%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.70%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.51%	93.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.00%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.23%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.77%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.42%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.82%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.38%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	83.04%	93.18%
CHEMBL3401	O75469	Pregnane X receptor	81.78%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.42%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.82%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	80.53%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102067946
• LOTUS: LTS0045972
• wikiData: Q105213472